In:
Japanese Journal of Applied Physics, IOP Publishing, Vol. 38, No. 9R ( 1999-09-01), p. 5270-
Abstract:
We obtained the structures of silicon-carbon clusters Si n C 5- n and Si 5 C 5 by first-principles supercell calculations using the local density approximation and the pseudopotential plane wave method. The ground-state atomic geometries of Si n C 5- n agreed well with previous studies by ab initio Hartree-Fock calculations. The ground-state structure of Si 5 C 5 is a distorted monocyclic geometry resembling a stable C 10 structure. We calculated the electric polarizability tensors of Si n C 5- n clusters by applying a low electric field. We found an abrupt drop in the average polarizability when n increases from 2 to 3, reflecting the structural change from one to two dimensions. We manipulated Si 2 C 3 and Si 3 C 2 clusters theoretically with a high electric field. Linear (Si 2 C 3 ) and plane (Si 3 C 2 ) clusters bend in the direction of the field. Field-induced distortion is interpreted using the electronegativity of Si and C atoms. The present simulation enabled us to emphasize the electronegativity of atoms in mixed clusters as a crucial factor in controlling and designing the structures of clusters using high electric fields.
Type of Medium:
Online Resource
ISSN:
0021-4922
,
1347-4065
DOI:
10.1143/JJAP.38.5270
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
1999
detail.hit.zdb_id:
218223-3
detail.hit.zdb_id:
797294-5
detail.hit.zdb_id:
2006801-3
detail.hit.zdb_id:
797295-7
